(E)-2-[(4-chlorophenyl)methylideneamino]-3-[(2,4-dichloro-1,3-thiazol-5-yl)methylamino]but-2-enedinitrile
Formula:C15H8N5Cl3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-[(4-chlorophenyl)methylideneamino]-3-[(2,4-dichloro-1,3-thiazol-5-yl)methylamino]but-2-enedinitrile is a drug-like molecule.
| MolName | (E)-2-[(4-chlorophenyl)methylideneamino]-3-[(2,4-dichloro-1,3-thiazol-5-yl)methylamino]but-2-enedinitrile |
| MolecularFormula | C15H8N5Cl3S |
| Smiles | N#C/C(/NCc(sc(Cl)n1)c1Cl)=C(/C#N)\N=C\c(cc1)ccc1Cl |
| InChI | InChI=1S/C15H8Cl3N5S/c16-10-3-1-9(2-4-10)7-21-11(5-19)12(6-20)22-8-13-14(17)23-15(18)24-13/h1-4,7,22H,8H2 |
| InChIK | RTEIEYIGVJJLHY-UHFFFAOYSA-N |
| TotalMolweight | 396.689 |
| Molweight | 396.689 |
| MonoisotopicMass | 394.956596 |
| CLogP | 4.5609 |
| CLogS | -6.271 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 290.3 |
| Relative PSA | 0.28047 |
| PolarSurfaceArea | 113.1 |
| Druglikeness | -3.3216 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 2 |
| StereoCon |
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1 - (E)-2-[(4-chlorophenyl)methylideneamino]-3-[(2,4-dichloro-1,3-thiazol-5-yl)methylamino]but-2-enedinitrile | 2 - (E)-2-[(4-chlorophenyl)methylideneamino]-3-[(2,4-dichloro-1,3-thiazol-5-yl)methylamino]but-2-enedinitrile
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